PubChemLite - Bozitinib (C20H15F3N8)

Structural Information

Molecular Formula

SMILES

CN1C=C2C=C(C(=CC2=N1)F)C(C3=NN=C4N3N=C(C=C4)C5=CN(N=C5)C6CC6)(F)F

InChI

InChI=1S/C20H15F3N8/c1-29-9-11-6-14(15(21)7-17(11)27-29)20(22,23)19-26-25-18-5-4-16(28-31(18)19)12-8-24-30(10-12)13-2-3-13/h4-10,13H,2-3H2,1H3

InChIKey

QHXLXUIZUCJRKV-UHFFFAOYSA-N

Compound name

6-(1-cyclopropylpyrazol-4-yl)-3-[difluoro-(6-fluoro-2-methylindazol-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazine

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	425.14446	210.8
[M+Na]+	447.12640	226.7
[M-H]-	423.12990	214.8
[M+NH4]+	442.17100	213.3
[M+K]+	463.10034	214.8
[M+H-H2O]+	407.13444	198.3
[M+HCOO]-	469.13538	223.5
[M+CH3COO]-	483.15103	218.2
[M+Na-2H]-	445.11185	207.7
[M]+	424.13663	215.2
[M]-	424.13773	215.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.14446

210.8

[M+Na]+

447.12640

226.7

[M-H]-

423.12990

214.8

[M+NH4]+

442.17100

213.3

[M+K]+

463.10034

214.8

[M+H-H2O]+

407.13444

198.3

[M+HCOO]-

469.13538

223.5

[M+CH3COO]-

483.15103

218.2

[M+Na-2H]-

445.11185

207.7

[M]+

424.13663

215.2

[M]-

424.13773

215.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Bozitinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe